5-[3-[7-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione

C46H50N10O4 — CID 155358292

About 5-[3-[7-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[7-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 155358292) has the molecular formula C46H50N10O4 and a molecular weight of 806.97 g/mol. Its IUPAC name is 5-[3-[7-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[7-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 155358292
• Molecular Formula: C46H50N10O4
• Molecular Weight: 806.97 g/mol
• Exact Mass: 806.40
• IUPAC Name: 5-[3-[7-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C2CCC3(CC2)CN(C2CN(c4ccc5c(c4)C(=O)N(C4CCCNC4=O)C5=O)C2)C3)CC1
• InChI: InChI=1S/C46H50N10O4/c47-41-39-40(29-8-11-35(12-9-29)60-34-5-2-1-3-6-34)51-56(42(39)50-28-49-41)31-16-21-52(22-17-31)30-14-18-46(19-15-30)26-54(27-46)33-24-53(25-33)32-10-13-36-37(23-32)45(59)55(44(36)58)38-7-4-20-48-43(38)57/h1-3,5-6,8-13,23,28,30-31,33,38H,4,7,14-22,24-27H2,(H,48,57)(H2,47,49,50)
• InChIKey: KNVUAWJLEOYYGS-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 155.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.97
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[7-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[7-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 155358292) is 5-[3-[7-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[7-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[7-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C2CCC3(CC2)CN(C2CN(c4ccc5c(c4)C(=O)N(C4CCCNC4=O)C5=O)C2)C3)CC1.

What is the InChIKey of 5-[3-[7-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is KNVUAWJLEOYYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N10O4/c47-41-39-40(29-8-11-35(12-9-29)60-34-5-2-1-3-6-34)51-56(42(39)50-28-49-41)31-16-21-52(22-17-31)30-14-18-46(19-15-30)26-54(27-46)33-24-53(25-33)32-10-13-36-37(23-32)45(59)55(44(36)58)38-7-4-20-48-43(38)57/h1-3,5-6,8-13,23,28,30-31,33,38H,4,7,14-22,24-27H2,(H,48,57)(H2,47,49,50).

What are the key properties of 5-[3-[7-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[7-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 806.97 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[7-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]azetidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155358292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).